(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide

C18H17N5O4 — CID 1028331

IUPAC(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide
SMILESCOc1nn([C@@H](C)C(=O)NN=Cc2cccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O4/c1-12(22-11-16(23(25)26)18(21-22)27-2)17(24)20-19-10-14-8-5-7-13-6-3-4-9-15(13)14/h3-12H,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyNHUYCBRYMJLFKD-LBPRGKRZSA-N
MW367.37 g/mol
LogP2.66
Rot. Bonds6

About (2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide

(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide (PubChem CID 1028331) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is (2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide
PubChem CID1028331
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide
SMILESCOc1nn([C@@H](C)C(=O)NN=Cc2cccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O4/c1-12(22-11-16(23(25)26)18(21-22)27-2)17(24)20-19-10-14-8-5-7-13-6-3-4-9-15(13)14/h3-12H,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyNHUYCBRYMJLFKD-LBPRGKRZSA-N
XLogP2.66
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 28839299
(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 841151
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 171131091
N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 4113351
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 4150442
N-[3-(furan-2-yl)prop-2-enylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 6796110
2-(3-methoxy-4-nitropyrazol-1-yl)-N-prop-2-enylpropanamide
CID 19528144
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19528180
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152
2-bromo-N-(naphthalen-1-ylmethylideneamino)propanamide
CID 5046667
3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6859512
methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate
CID 42561442

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide?
The IUPAC name of (2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide (CID 1028331) is (2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide.
What is the SMILES notation for (2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide?
The canonical SMILES for (2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide is COc1nn([C@@H](C)C(=O)NN=Cc2cccc3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide?
The InChIKey is NHUYCBRYMJLFKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-12(22-11-16(23(25)26)18(21-22)27-2)17(24)20-19-10-14-8-5-7-13-6-3-4-9-15(13)14/h3-12H,1-2H3,(H,20,24)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide?
(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide has a molecular weight of 367.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide is sourced from PubChem (CID 1028331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).